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Configuration interaction methods for improving unrestricted Hartree-Fock spin densities

✍ Scribed by A. Terry Amos; Donald R. Beck; Ian L. Cooper

Publisher: Springer
Year: 1979
Tongue: English
Weight: 622 KB
Volume: 52
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00549092

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📜 SIMILAR VOLUMES

Methods for improving spin densities obt

Methods for improving spin densities obtained from unrestricted Hartree—Fock wavefunctions

✍ A.T. Amos; D.R. Beck; I.L. Cooper 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 310 KB

Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.

An additivity model for unrestricted har

An additivity model for unrestricted hartree-fock spin densities and charge densities in some fluoro-substituted naphthalene radical cations

✍ R.C. Rastogi; N.K. Ray 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 551 KB

An additivity model has been found to be adequate for predicting unrestricted Hartree-Fock spin densities and chzuge densities in vyious fluorinated naphthalkne radical utions. '. ' '..

Generalization of the direct configurati

Generalization of the direct configuration interaction method to the hartree-fock interacting space for doublets, quartets, and open-shell singlets

✍ John D. Goddard; Nicholas C. Handy; Henry F. Schaefer III 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 50 KB

Kramers' unrestricted Hartree–Fock and s

Kramers' unrestricted Hartree–Fock and second-order Møller–Plesset perturbation methods using relativistic effective core potentials with spin–orbit operators: Test calculations for HI and CH3I

✍ Yong Suk Kim; Sang Yeon Lee; Won Seok Oh; Bo Hyun Park; Young Kyu Han; Su Jin Pa 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB 👁 1 views

The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict